2-(3,5-dimethyl-1H-pyrazol-1-yl)-3-methylbutanoic acid

• ChemBase ID: 18309
• Molecular Formular: C10H16N2O2
• Molecular Mass: 196.24624
• Monoisotopic Mass: 196.12117776
• SMILES: n1(nc(cc1C)C)C(C(=O)O)C(C)C
• Canonical SMILES: CC(C(n1nc(cc1C)C)C(=O)O)C
• InChI: InChI=1S/C10H16N2O2/c1-6(2)9(10(13)14)12-8(4)5-7(3)11-12/h5-6,9H,1-4H3,(H,13,14)
• InChIKey: PQVPFTNOPVBDTO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,5-dimethyl-1H-pyrazol-1-yl)-3-methylbutanoic acid
• IUPAC Traditional name: 2-(3,5-dimethylpyrazol-1-yl)-3-methylbutanoic acid
• Synonyms: 2-(3,5-Dimethyl-pyrazol-1-yl)-3-methyl-butyric acid; 2-(3,5-dimethyl-1H-pyrazol-1-yl)-3-methylbutanoic acid

Database IDs

• MDL Number: MFCD08056125
• PubChem SID: 160981616
• PubChem CID: 6483822

CALCULATED PROPERTIES

• Acid pKa: 4.210891
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.2187249
• LogD (pH = 7.4): -1.4508272
• Log P: 1.2869434
• Molar Refractivity: 64.2767 cm^3
• Polarizability: 20.401161 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.636

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%